3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C22H19F3N4O3 — CID 146546871

IUPAC3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1cc(CN2C(=O)N(C)Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)no1
InChIInChI=1S/C22H19F3N4O3/c1-12-5-16(27-32-12)11-29-20-6-13(3-4-14(20)10-28(2)22(29)31)21(30)26-9-17-18(24)7-15(23)8-19(17)25/h3-8H,9-11H2,1-2H3,(H,26,30)
InChIKeyZTEJWHULYLIPCB-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.90
Rot. Bonds5

About 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 146546871) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID146546871
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1cc(CN2C(=O)N(C)Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)no1
InChIInChI=1S/C22H19F3N4O3/c1-12-5-16(27-32-12)11-29-20-6-13(3-4-14(20)10-28(2)22(29)31)21(30)26-9-17-18(24)7-15(23)8-19(17)25/h3-8H,9-11H2,1-2H3,(H,26,30)
InChIKeyZTEJWHULYLIPCB-UHFFFAOYSA-N
XLogP3.90
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 146546871) is 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is Cc1cc(CN2C(=O)N(C)Cc3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)no1.
What is the InChIKey of 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is ZTEJWHULYLIPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-12-5-16(27-32-12)11-29-20-6-13(3-4-14(20)10-28(2)22(29)31)21(30)26-9-17-18(24)7-15(23)8-19(17)25/h3-8H,9-11H2,1-2H3,(H,26,30).
What are the key properties of 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).